PubChemLite - (2r,3r)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (C19H16F2N6O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)[N+](=O)[O-])C=N3

InChI

InChI=1S/C19H16F2N6O3/c1-12(26-18-5-3-15(27(29)30)6-13(18)8-23-26)19(28,9-25-11-22-10-24-25)16-4-2-14(20)7-17(16)21/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1

InChIKey

KAOLPGZZFGPXOY-CWTRNNRKSA-N

Compound name

(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.13246	190.2
[M+Na]+	437.11440	197.9
[M-H]-	413.11790	193.0
[M+NH4]+	432.15900	196.4
[M+K]+	453.08834	187.8
[M+H-H2O]+	397.12244	182.4
[M+HCOO]-	459.12338	204.9
[M+CH3COO]-	473.13903	216.0
[M+Na-2H]-	435.09985	195.3
[M]+	414.12463	188.8
[M]-	414.12573	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.13246

190.2

[M+Na]+

437.11440

197.9

[M-H]-

413.11790

193.0

[M+NH4]+

432.15900

196.4

[M+K]+

453.08834

187.8

[M+H-H2O]+

397.12244

182.4

[M+HCOO]-

459.12338

204.9

[M+CH3COO]-

473.13903

216.0

[M+Na-2H]-

435.09985

195.3

[M]+

414.12463

188.8

[M]-

414.12573

188.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2r,3r)-2-(2,4-difluorophenyl)-3-(5-nitroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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